Article ID Journal Published Year Pages File Type
5415041 Journal of Molecular Spectroscopy 2011 11 Pages PDF
Abstract
► Analysis of high-resolution Fourier transform spectra of trans-acrolein, H2CC(H)-C(H)O, in the 10 μm region. ► Vibrational bands analyzed include ν11, ν16 and ν14 centered at 911.3, 958.7 and 992.7 cm−1 and the ν16 + ν18 − ν18 hot band centred at 957.6 cm−1. ► Term values and rotational constants have been determined for each state from isolated fits and a combined 3-state fit. ► Transition dipole moments calculated for each fundamental using the ab initio B3LYP method and 6-311++G∗∗ basis.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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